tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)

C170H208Cl2N28O21S4 — CID 167628776

About tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)

tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one) (PubChem CID 167628776) has the molecular formula C170H208Cl2N28O21S4 and a molecular weight of 3178.88 g/mol. Its IUPAC name is tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one).

Molecular Properties

• Compound Name: tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)
• PubChem CID: 167628776
• Molecular Formula: C170H208Cl2N28O21S4
• Molecular Weight: 3178.88 g/mol
• Exact Mass: 3175.43
• IUPAC Name: tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)
• SMILES: CC(C)(C)OC(=O)N1CC(C(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CCc2ccccc2)CC1(C)C.CC(C)(C)OC(=O)N1CC(C(CCNc2cccc(S(N)(=O)=O)n2)CCc2ccccc2)CC1(C)C.CC1(C)CC2CN1c1nc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCCC2CCc1ccccc1.CC1(C)CC2CN1c1nc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCCC2CCc1ccccc1.O=C(O)c1ccc(-n2ccc(OCCC3C4(CC4)C34CC4)n2)nc1Cl
• InChI: InChI=1S/C45H56ClN7O6S.2C40H47N7O4S.C27H40N4O4S.C18H18ClN3O3/c1-42(2,3)59-41(55)52-29-32(28-43(52,4)5)31(15-14-30-10-7-6-8-11-30)18-25-47-35-12-9-13-38(48-35)60(56,57)51-40(54)33-16-17-36(49-39(33)46)53-26-19-37(50-53)58-27-20-34-44(21-22-44)45(34)23-24-45;2*1-38(2)25-29-26-46(38)36-30(13-14-33(43-36)47-23-16-34(44-47)51-24-17-31-39(18-19-39)40(31)20-21-40)37(48)45-52(49,50)35-10-6-9-32(42-35)41-22-15-28(29)12-11-27-7-4-3-5-8-27;1-26(2,3)35-25(32)31-19-22(18-27(31,4)5)21(15-14-20-10-7-6-8-11-20)16-17-29-23-12-9-13-24(30-23)36(28,33)34;19-15-11(16(23)24)1-2-13(20-15)22-9-3-14(21-22)25-10-4-12-17(5-6-17)18(12)7-8-18/h6-13,16-17,19,26,31-32,34H,14-15,18,20-25,27-29H2,1-5H3,(H,47,48)(H,51,54);2*3-10,13-14,16,23,28-29,31H,11-12,15,17-22,24-26H2,1-2H3,(H,41,42)(H,45,48);6-13,21-22H,14-19H2,1-5H3,(H,29,30)(H2,28,33,34);1-3,9,12H,4-8,10H2,(H,23,24)
• InChIKey: NMKFPSLAWQMNIC-UHFFFAOYSA-N
• XLogP: 29.69
• TPSA: 612.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 47
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3178.88
LogP ≤ 5	29.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)?

The IUPAC name of tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one) (CID 167628776) is tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one).

What is the SMILES notation for tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)?

The canonical SMILES for tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one) is CC(C)(C)OC(=O)N1CC(C(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CCc2ccccc2)CC1(C)C.CC(C)(C)OC(=O)N1CC(C(CCNc2cccc(S(N)(=O)=O)n2)CCc2ccccc2)CC1(C)C.CC1(C)CC2CN1c1nc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCCC2CCc1ccccc1.CC1(C)CC2CN1c1nc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCCC2CCc1ccccc1.O=C(O)c1ccc(-n2ccc(OCCC3C4(CC4)C34CC4)n2)nc1Cl.

What is the InChIKey of tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)?

The InChIKey is NMKFPSLAWQMNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56ClN7O6S.2C40H47N7O4S.C27H40N4O4S.C18H18ClN3O3/c1-42(2,3)59-41(55)52-29-32(28-43(52,4)5)31(15-14-30-10-7-6-8-11-30)18-25-47-35-12-9-13-38(48-35)60(56,57)51-40(54)33-16-17-36(49-39(33)46)53-26-19-37(50-53)58-27-20-34-44(21-22-44)45(34)23-24-45;2*1-38(2)25-29-26-46(38)36-30(13-14-33(43-36)47-23-16-34(44-47)51-24-17-31-39(18-19-39)40(31)20-21-40)37(48)45-52(49,50)35-10-6-9-32(42-35)41-22-15-28(29)12-11-27-7-4-3-5-8-27;1-26(2,3)35-25(32)31-19-22(18-27(31,4)5)21(15-14-20-10-7-6-8-11-20)16-17-29-23-12-9-13-24(30-23)36(28,33)34;19-15-11(16(23)24)1-2-13(20-15)22-9-3-14(21-22)25-10-4-12-17(5-6-17)18(12)7-8-18/h6-13,16-17,19,26,31-32,34H,14-15,18,20-25,27-29H2,1-5H3,(H,47,48)(H,51,54);2*3-10,13-14,16,23,28-29,31H,11-12,15,17-22,24-26H2,1-2H3,(H,41,42)(H,45,48);6-13,21-22H,14-19H2,1-5H3,(H,29,30)(H2,28,33,34);1-3,9,12H,4-8,10H2,(H,23,24).

What are the key properties of tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one)?

tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one) has a molecular weight of 3178.88 g/mol, XLogP of 29.69, 47 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-5-phenylpentan-3-yl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[1-phenyl-5-[(6-sulfamoyl-2-pyridinyl)amino]pentan-3-yl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid;bis(8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-15-(2-phenylethyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one) is sourced from PubChem (CID 167628776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).